About ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide
ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide (PubChem CID 161425003) has the molecular formula C27H25N3O8S
and a molecular weight of 551.58 g/mol. Its IUPAC name is ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide.
Molecular Properties
| Compound Name | ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide |
|---|
| PubChem CID | 161425003 |
|---|
| Molecular Formula | C27H25N3O8S |
|---|
| Molecular Weight | 551.58 g/mol |
|---|
| Exact Mass | 551.14 |
|---|
| IUPAC Name | ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide |
|---|
| SMILES | CCOC(=O)C(=O)NNC(=O)c1cc2cc(Oc3ccc(C)cc3)cc(OCc3ccccc3)c2[nH]1.O=S=O |
|---|
| InChI | InChI=1S/C27H25N3O6.O2S/c1-3-34-27(33)26(32)30-29-25(31)22-14-19-13-21(36-20-11-9-17(2)10-12-20)15-23(24(19)28-22)35-16-18-7-5-4-6-8-18;1-3-2/h4-15,28H,3,16H2,1-2H3,(H,29,31)(H,30,32); |
|---|
| InChIKey | VXFXPXCIRNIVJH-UHFFFAOYSA-N |
|---|
| XLogP | 3.50 |
|---|
| TPSA | 152.89 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 551.58 |
| LogP ≤ 5 | 3.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide?
The IUPAC name of ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide (CID 161425003) is ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide.
What is the SMILES notation for ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide?
The canonical SMILES for ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide is CCOC(=O)C(=O)NNC(=O)c1cc2cc(Oc3ccc(C)cc3)cc(OCc3ccccc3)c2[nH]1.O=S=O.
What is the InChIKey of ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide?
The InChIKey is VXFXPXCIRNIVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6.O2S/c1-3-34-27(33)26(32)30-29-25(31)22-14-19-13-21(36-20-11-9-17(2)10-12-20)15-23(24(19)28-22)35-16-18-7-5-4-6-8-18;1-3-2/h4-15,28H,3,16H2,1-2H3,(H,29,31)(H,30,32);.
What are the key properties of ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide?
ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide has a molecular weight of 551.58 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-(4-methylphenoxy)-7-phenylmethoxy-1H-indole-2-carbonyl]hydrazinyl]-2-oxoacetate;sulfur dioxide is sourced from PubChem (CID 161425003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).